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ASINEX-ZINC04103241

 MMsINC code: MMs00303732
Type: Neutral
Formula: C22H22N2O4
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)C)CCc1ccccc1C
InChI:   InChI=1/C22H22N2O4/c1-14-5-3-4-6-16(14)7-8-24(15(2)25)12-18-9-17-10-20-21(28-13-27-20)11-19(17)23-22(18)26/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=79.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.55711  SlogP: 3.15039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675469  Sterimol/B1: 2.45107  Sterimol/B2: 2.63233  Sterimol/B3: 5.29759
  Sterimol/B4: 7.64514  Sterimol/L: 18.6917 
 
 Surface and Volume Properties
  Accessible surface: 626.714  Positive charged surface: 395.117  Negative charged surface: 231.597  Volume: 360.75
  Hydrophobic surface: 485.369  Hydrophilic surface: 141.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.